update script

README.md

@@ -2,7 +2,12 @@
 
 ### Use the already preprocessed data
 
-The file `data/all.parquet` contains the preprocessed data
+The file `data/all.parquet` contains the preprocessed data. Load the dataset using
+
+```
+from datasets import load_dataset
+dataset = load_dataset("jglaser/binding_affinity")
+```
 
 ### Pre-process yourself
 

binding_affinity.py

@@ -47,7 +47,7 @@ _LICENSE = "BSD two-clause"
 # The HuggingFace dataset library don't host the datasets but only point to the original files
 # This can be an arbitrary nested dict/list of URLs (see below in `_split_generators` method)
 _URLs = {
-    'affinities': "https://huggingface.co/datasets/jglaser/binding_affinity/tree/main/data/all.parquet",
+    'default': "https://huggingface.co/datasets/jglaser/binding_affinity/tree/main/data/all.parquet",
 }
 
 
@@ -72,7 +72,7 @@ class BindingAffinity(datasets.ArrowBasedBuilder):
     #    datasets.BuilderConfig(name="second_domain", version=VERSION, description="This part of my dataset covers a second domain"),
     #]
 
-    DEFAULT_CONFIG_NAME = "affinities"  # It's not mandatory to have a default configuration. Just use one if it make sense.
+    #DEFAULT_CONFIG_NAME = "affinities"  # It's not mandatory to have a default configuration. Just use one if it make sense.
 
     def _info(self):
         # TODO: This method specifies the datasets.DatasetInfo object which contains informations and typings for the dataset

requirements.txt

@@ -1,3 +1,4 @@
 mpi4py
 rdkit
 openbabel
+pyarrow